[Pw_forum] dos

[Axel Kohlmeyer]

On Fri, 2009-05-08 at 08:46 -0700, Jonas Baltrusaitis wrote:
> Great paper. This is what I was inquiring earlier about summing up PDOS
>  for specific elements (or orbitals in specific element, for that
>  matter). So now I am confused: all previous posts convinced me that
>  summing up PDOS for certain atoms is not the way to go, and in this
>  paper that's exactly what has been done.

my interpretation of the discussion was, that you can sum up
pDOS of chemically equivalent states (e.g. in a supercell), 
but not just arbitrarily anything.

HTH,
   axel.

> Or am I missing something?
> 
> Jonas Baltrusaitis
> university of Iowa
> 
> 
> --- On Fri, 5/8/09, Davide Ceresoli <ceresoli at MIT.EDU> wrote:
> 
> > From: Davide Ceresoli <ceresoli at MIT.EDU>
> > Subject: Re: [Pw_forum] dos
> > To: "PWSCF Forum" <pw_forum at pwscf.org>
> > Date: Friday, May 8, 2009, 8:38 AM
> > yaldaa kh wrote:
> > > 
> > > dear all
> > > after such considerable discussion my problem to
> > project dos to 
> > > molecular (not atomic) orbital (specially antibonding
> > ) has not solved. 
> > > Please anyone explain to me.
> > > thanks
> > > yalda
> > > 
> > > 
> > Dear Yalda,
> >      you can have a look at this paper:
> > 
> > Vibrational recognition of adsorption sites for CO on
> > platinum-and 
> > platinum-ruthenium surfaces
> > Dabo I., Wieckowski A., Marzari N.
> > Journal of the American Chemical Society 129, 11045-11052
> > (2007)
> > 
> > DOI: http://dx.doi.org/10.1021/ja067944u
> > 
> > HTH.
> > 
> > Davide
> > 
> > 
> > -- 
> > +----------------------------------------------------------+
> >    Davide Ceresoli <ceresoli at mit.edu>
> >    DMSE 13-4084
> >    Massachusetts Institute of Technology
> >    77 Massachusetts Avenue
> >    Cambridge, MA 02139-4307
> >    Phone: (617) 253-6026
> >    Mobile: +39-347-1001570
> >    Skype: dceresoli
> > +----------------------------------------------------------+
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> 
> 
>       
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.